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1 teractions, as well as conserved interfacial solvent accessible surface area.
2 face than a random surface patch of the same solvent accessible surface area.
3 ondary structure, backbone torsion angle and solvent accessible surface area.
4 he DOCK score, empirical scoring, and buried solvent accessible surface area.
5 minant of triplex binding free energy is the solvent accessible surface area.
6 ng trajectories, the contour length, and the solvent-accessible surface area.
7 icals to provide valuable information on the solvent-accessible surface area.
8 ffinities based on simple parametrization of solvent-accessible surface area.
9 either fluorine content or changes in apolar solvent-accessible surface area.
10 similarly, correlates with changes in apolar solvent-accessible surface area.
11 lates well with calculated changes in apolar solvent-accessible surface area.
12 32-0.59 kJ/mol per 100 A(2) of newly exposed solvent-accessible surface area.
13 a protruding hydrophobic stalk with a large solvent-accessible surface area.
14 ithout altering its structural properties or solvent-accessible surface area.
15 ury 627 A2 that accounts for 7% of the total solvent-accessible surface area.
16 ude the change in total Coulombic energy and solvent-accessible surface area.
17 an approximately 30 % increase in the native solvent-accessible surface area.
18 ucture-based energy function parametrized to solvent accessible surface areas.
19 in local backbone conformations and relative solvent-accessible surface areas.
20 to surface side chains that bury the largest solvent-accessible surface area after forming the comple
22 f-assemble into very stable NPs with a small solvent accessible surface area and high nonbonding inte
23 h by crystal structure-based calculations of solvent-accessible surface area and by hydrogen-deuteriu
24 Based on these discoveries, the amino acid solvent-accessible surface area and dihedral angles were
25 dimer in solution that maximizes the buried solvent-accessible surface area and intermolecular conta
26 ces of the conventional MM/Poisson-Boltzmann solvent-accessible surface area and MM/generalized Born
28 ns orient the peptides so as to minimize the solvent accessible surface area, and the dimer structure
29 ding to approximately 1000A(2) of additional solvent-accessible surface area, and the N termini of th
30 on of sizes of hydrophobic patches and total solvent-accessible surface area, and the prediction of s
31 of chemical denaturation rely on changes in solvent-accessible surface area, and there is no notable
32 n increased antibody paratope net charge and solvent-accessible surface area; and (iv) public heavy-c
33 of motifs such as sequence conservation and solvent accessible surface area are also displayed in th
34 upon changes that occur in polar and apolar solvent-accessible surface area are in very good agreeme
36 ults in variations of helical parameters and solvent-accessible surface area around the major and min
37 odels relate the magnitude of DeltaCp to the solvent accessible surface area (ASA) of the molecule.
38 characterized by several measures including solvent accessible surface area (ASA), residue depth (RD
39 HY values of rare gases are proportional to solvent-accessible surface area (ASA), whereas the HY va
40 ave permitted the optimization of the set of solvent-accessible surface areas (ASA) for all amino aci
41 he solvation energies using estimates of the solvent-accessible surface areas (ASA) obtained from har
42 of motifs such as conservation strength and solvent accessible surface area at each position are vis
43 present a new method for the calculation of solvent accessible surface areas at the atomic and resid
44 as witnessed particularly in the analysis of solvent-accessible surface areas at the higher temperatu
45 in the presence of either MoaD subunit, the solvent accessible surface area buried upon formation of
46 e found to correlate with the alterations in solvent-accessible surface area calculated from availabl
47 peptide oxidation levels with the values of solvent-accessible surface area calculated from molecula
48 ent accessible surface area/generalized Born solvent accessible surface area calculations led to the
53 r the complex are correlated with calculated solvent accessible surface area changes and indicate hyd
54 es such as radius of gyration, rms distance, solvent-accessible surface area, contact order, and pote
55 he desolvation-characterizing changes in the solvent-accessible surface areas, correlated with experi
57 by the user, ANCHOR calculates the change in solvent accessible surface area (DeltaSASA) upon binding
59 face area, and there is no notable change in solvent-accessible surface area during the formation of
60 ture content, side-chain and water contacts, solvent accessible surface area, etc.) were observed for
61 tes for cases where a sizeable difference in solvent-accessible surface area exists between the state
62 es shows that only those hydrogen atoms with solvent accessible surface area exposure > or = 8.0 A(2)
63 urea m-values, which report on the change in solvent accessible surface area for unfolding, to probe
64 he hydrophilic and hydrophobic components of solvent-accessible surface area for several ideal confor
65 ith the molecular mechanic-Poisson-Boltzmann solvent accessible surface area/generalized Born solvent
66 force field along with the generalized Born/solvent-accessible surface area implicit solvent model,
67 plot) is identical to the fraction of buried solvent accessible surface area in the structures of the
68 at capacity indicate a large decrease of the solvent-accessible surface area in SelB, amounting to 43
69 in the lattice which both buried significant solvent-accessible surface area in their interface and c
70 ame peptide/MHC bury very similar amounts of solvent-accessible surface area in their transition stat
71 se in the major groove, and to calculate the solvent-accessible surface areas in each groove separate
72 inding-induced changes in nonpolar and polar solvent-accessible surface areas (in square angstroms),
73 three-dimensional structure are buried (<50% solvent-accessible surface area) in the native state.
75 s to accurately measure the absolute average solvent accessible surface area (<SASA>) of amino acid s
76 dilute protein systems; however, the popular solvent-accessible surface area model was shown to be in
77 , we address this issue by supplementing the solvent-accessible surface area model with additional vo
80 ressed by the PF values agreed well with the solvent accessible surface areas obtained from the X-ray
83 tagenesis of 97 residues covering 53% of the solvent accessible surface area of the enzyme identifies
86 pitope (19 nonconsecutive amino acids with a solvent-accessible surface area of >2,000 A2) of an HIV-
90 ttern is a measure of the local variation in solvent-accessible surface area of duplex DNA, and thus
91 Molecular modeling was used to calculate the solvent-accessible surface area of FITC and FMP bound to
95 ution of cholesteryl oleate molecules to the solvent-accessible surface area of the entire ms-HDL par
99 and truncated inhibitors correlated with the solvent-accessible surface area of their N-terminal regi
100 culated the molecular volumes as well as the solvent-accessible surface areas of the constituent char
101 predicted on the basis of the changes in the solvent-accessible surface areas of the enzyme and ligan
102 ng enthalpies calculated from changes in the solvent-accessible surface areas of the galectin binding
103 e, indicating that the packing and change in solvent-accessible surface area on unfolding are not unu
104 its lower value demonstrates an increase in solvent-accessible surface area over that of native Cyt
105 sity, protein-protein contact distributions, solvent accessible surface area, porosity, and order, an
106 of the extent of oxidative modification with solvent accessible surface area reveals the method succe
108 olecular dynamics simulation to quantify the solvent accessible surface area (SASA) of beta1 strand r
109 rent covalent labeling approaches "mark" the solvent accessible surface area (SASA) of proteins to re
110 binding kinetics, binding interactions, the solvent accessible surface area (SASA) of the ligands, a
112 t Mean Square Fluctuation (RMSF), and stable Solvent Accessible Surface Area (SASA), indicating robus
113 der Waals (alpha), electrostatic (beta), and solvent accessible surface area (SASA, gamma) terms.
115 ain comparable to native variants stability, solvent-accessible surface area (SASA), and ionic, aroma
117 etween peptide decay rate constants and both solvent-accessible surface areas (SASAs) of methionine r
118 wn by the combination of radius of gyration, solvent accessible surface area, secondary structure, an
119 an approaching protein partner, and (iii) a solvent-accessible surface area term that is used to des
120 unbound inhibitors solvated in water plus a solvent-accessible surface area term, as an index for ca
121 bility and structure-based identification of solvent-accessible surface area, the latter does not dis
122 lity filter using side-chain predictions and solvent accessible surface area to be relevant to a biol
123 s to solvation energy, and calculates scaled solvent-accessible surface area to account for hydrophob
124 s of candidate complexes based on changes in solvent-accessible surface areas upon binding support th
125 ine and lysine residues with higher relative solvent accessible surface area values (i.e., more expos
126 computational alanine scanning and change in solvent-accessible surface area values for every interfa
127 a factor relating molecular surface area to solvent-accessible surface area, we obtain 24 cal/mol A(
128 on continuum methods (Poisson-Boltzmann and solvent accessible surface area) were performed to estim
129 (0), suggests that the collapsed state has a solvent accessible surface area which is considerably in
130 s somewhat smaller than the more traditional solvent-accessible surface area, which is the area trans
131 uctures, revealing a positive correlation of solvent-accessible surface area with quenching but not a
132 requently, it is assumed to be linear in the solvent-accessible surface area, with a positive surface